PDB Entry (4pj7) |
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PDB ID: 4pj7 | Resolution: 2.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 25049336 | DOI: 10.1084/jem.20140484 | |
Protein |
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Protein Name: Major histocompatibility complex class I-related gene protein | |
Uniprot ID/ACC: Q95460 (HMR1_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: MR1 | Gene ID: 3140 |
Protein Class: CELL CYCLE |
Ligand |
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Ligand Name: 5-OP-RU | ||
Canonical SMILES: CC(=O)/C=N/c1c([nH]c(=O)[nH]c1=O)NC[C@H](O)[C@H](O)[C@H](O)CO | ||
Standard InChI: InChI=1S/C12H18N4O7/c1-5(18)2-13-8-10(15-12(23)16-11(8)22)14-3-6(19)9(21)7(20)4-17/h2,6-7,9,17,19-21H,3-4H2,1H3,(H3,14,15,16,22,23)/b13-2+/t6-,7+,9-/m0/s1 | ||
HET Code: 2LJ | PubChem: 86289574 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C12H18N4O7 | Mol. Weight: 330.11755 | logP: -3.1586 |
HBD: 7 | HBA: 9 | |
#Rotatable Bonds: 8 | TPSA: 188.1 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Imine Condensation | LYS 43 | A | 15.74 | 4.88 | Ketone |
Binding Affinity |
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